6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine

C14H16FN3O2S — CID 61459840

IUPAC6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCCn2cccn2)c2cc(F)ccc21
InChIInChI=1S/C14H16FN3O2S/c15-11-2-3-14-12(10-11)13(4-9-21(14,19)20)16-6-8-18-7-1-5-17-18/h1-3,5,7,10,13,16H,4,6,8-9H2
InChIKeyHXPVDRBAGBSYRB-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.53
Rot. Bonds4

About 6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61459840) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61459840
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCCn2cccn2)c2cc(F)ccc21
InChIInChI=1S/C14H16FN3O2S/c15-11-2-3-14-12(10-11)13(4-9-21(14,19)20)16-6-8-18-7-1-5-17-18/h1-3,5,7,10,13,16H,4,6,8-9H2
InChIKeyHXPVDRBAGBSYRB-UHFFFAOYSA-N
XLogP1.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 61459840) is 6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCCn2cccn2)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is HXPVDRBAGBSYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c15-11-2-3-14-12(10-11)13(4-9-21(14,19)20)16-6-8-18-7-1-5-17-18/h1-3,5,7,10,13,16H,4,6,8-9H2.
What are the key properties of 6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 309.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61459840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).